4-decan-5-ylbenzenesulfonate

C16H25O3S- — CID 140652920

IUPAC4-decan-5-ylbenzenesulfonate
SMILESCCCCCC(CCCC)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/p-1
InChIKeyKIIODTIGNUGDLO-UHFFFAOYSA-M
MW297.44 g/mol
LogP4.44
Rot. Bonds9

About 4-decan-5-ylbenzenesulfonate

4-decan-5-ylbenzenesulfonate (PubChem CID 140652920) has the molecular formula C16H25O3S- and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-decan-5-ylbenzenesulfonate.

Molecular Properties

Compound Name4-decan-5-ylbenzenesulfonate
PubChem CID140652920
Molecular FormulaC16H25O3S-
Molecular Weight297.44 g/mol
Exact Mass297.15
IUPAC Name4-decan-5-ylbenzenesulfonate
SMILESCCCCCC(CCCC)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/p-1
InChIKeyKIIODTIGNUGDLO-UHFFFAOYSA-M
XLogP4.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-pentadecan-8-ylbenzenesulfonate
CID 100958990
sodium 4-octadecan-7-ylbenzenesulfonate
CID 101426973
sodium 4-docosan-11-ylbenzenesulfonate
CID 101217064
sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
sodium 4-dodec-11-en-6-ylbenzenesulfonate
CID 101371270
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
methyl 4-tridecan-7-ylbenzenesulfonate
CID 14299440

Frequently Asked Questions

What is the IUPAC name of 4-decan-5-ylbenzenesulfonate?
The IUPAC name of 4-decan-5-ylbenzenesulfonate (CID 140652920) is 4-decan-5-ylbenzenesulfonate.
What is the SMILES notation for 4-decan-5-ylbenzenesulfonate?
The canonical SMILES for 4-decan-5-ylbenzenesulfonate is CCCCCC(CCCC)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-decan-5-ylbenzenesulfonate?
The InChIKey is KIIODTIGNUGDLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/p-1.
What are the key properties of 4-decan-5-ylbenzenesulfonate?
4-decan-5-ylbenzenesulfonate has a molecular weight of 297.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decan-5-ylbenzenesulfonate is sourced from PubChem (CID 140652920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).